(3S)-N,N-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]azepan-3-amine

• ChemBase编号: 622111
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C19H32N6O/c1-15-17(13-20-19(21-15)24-11-9-23(4)10-12-24)18(26)25-8-6-5-7-16(14-25)22(2)3/h13,16H,5-12,14H2,1-4H3/t16-/m0/s1
• InChIKey: QDWRTQZOIXIJJE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}azepan-3-amine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8280232
• LogD (pH = 7.4): -0.76439184
• Log P: 1.0418252
• 摩尔折射率: 106.4416 cm^3
• 极化性: 39.816048 Å^3
• 极化表面积: 55.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.65
• 极化表面积: 55.81 Å^2